USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 239 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -98:sc= 0.0819 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.985 K(o=0.99,f=-6.6!) USER MOD Single : A 10 ASN : amide:sc= 0.801 K(o=0.8,f=-1.4) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.201 K(o=-0.2,f=-11!) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.253 -1.767 -3.072 1.00 0.00 N ATOM 2 CA CYS A 1 -8.931 -2.109 -2.564 1.00 0.00 C ATOM 3 C CYS A 1 -7.933 -2.170 -3.707 1.00 0.00 C ATOM 4 O CYS A 1 -8.308 -2.415 -4.852 1.00 0.00 O ATOM 5 CB CYS A 1 -8.972 -3.454 -1.822 1.00 0.00 C ATOM 6 SG CYS A 1 -9.440 -4.900 -2.847 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.421 -0.749 -2.945 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.308 -2.003 -4.083 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.975 -2.305 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.617 -1.336 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.990 -3.640 -1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.677 -3.372 -0.995 1.00 0.00 H new ATOM 13 N VAL A 2 -6.674 -1.921 -3.401 1.00 0.00 N ATOM 14 CA VAL A 2 -5.614 -1.977 -4.387 1.00 0.00 C ATOM 15 C VAL A 2 -4.734 -3.197 -4.170 1.00 0.00 C ATOM 16 O VAL A 2 -4.829 -3.882 -3.137 1.00 0.00 O ATOM 17 CB VAL A 2 -4.759 -0.682 -4.432 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.570 0.472 -4.990 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.224 -0.328 -3.058 1.00 0.00 C ATOM 0 H VAL A 2 -6.358 -1.675 -2.463 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.101 -2.063 -5.358 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.910 -0.868 -5.090 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.954 1.371 -5.014 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.899 0.230 -6.001 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.440 0.645 -4.357 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.629 0.583 -3.123 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.057 -0.170 -2.373 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.600 -1.143 -2.689 1.00 0.00 H new ATOM 29 N LEU A 3 -3.904 -3.466 -5.135 1.00 0.00 N ATOM 30 CA LEU A 3 -3.094 -4.653 -5.151 1.00 0.00 C ATOM 31 C LEU A 3 -1.634 -4.325 -4.888 1.00 0.00 C ATOM 32 O LEU A 3 -1.265 -3.153 -4.756 1.00 0.00 O ATOM 33 CB LEU A 3 -3.182 -5.297 -6.519 1.00 0.00 C ATOM 34 CG LEU A 3 -4.570 -5.508 -7.104 1.00 0.00 C ATOM 35 CD1 LEU A 3 -4.440 -5.976 -8.533 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.362 -6.519 -6.286 1.00 0.00 C ATOM 0 H LEU A 3 -3.767 -2.861 -5.944 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.462 -5.321 -4.372 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.612 -4.684 -7.217 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.687 -6.267 -6.468 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.112 -4.563 -7.076 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.432 -6.129 -8.957 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.908 -5.224 -9.115 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.885 -6.914 -8.560 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.350 -6.650 -6.727 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.837 -7.474 -6.281 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.467 -6.157 -5.263 1.00 0.00 H new ATOM 48 N ILE A 4 -0.804 -5.360 -4.852 1.00 0.00 N ATOM 49 CA ILE A 4 0.631 -5.209 -4.673 1.00 0.00 C ATOM 50 C ILE A 4 1.237 -4.363 -5.785 1.00 0.00 C ATOM 51 O ILE A 4 0.843 -4.469 -6.952 1.00 0.00 O ATOM 52 CB ILE A 4 1.375 -6.573 -4.566 1.00 0.00 C ATOM 53 CG1 ILE A 4 1.064 -7.487 -5.770 1.00 0.00 C ATOM 54 CG2 ILE A 4 1.038 -7.264 -3.250 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.812 -8.808 -5.753 1.00 0.00 C ATOM 0 H ILE A 4 -1.109 -6.329 -4.946 1.00 0.00 H new ATOM 0 HA ILE A 4 0.766 -4.695 -3.722 1.00 0.00 H new ATOM 0 HB ILE A 4 2.446 -6.371 -4.583 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.007 -7.688 -5.793 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.308 -6.955 -6.689 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.567 -8.215 -3.193 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.342 -6.629 -2.418 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.036 -7.442 -3.197 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.539 -9.392 -6.632 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.885 -8.618 -5.763 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.550 -9.363 -4.852 1.00 0.00 H new ATOM 67 N GLY A 5 2.109 -3.461 -5.406 1.00 0.00 N ATOM 68 CA GLY A 5 2.773 -2.613 -6.370 1.00 0.00 C ATOM 69 C GLY A 5 1.977 -1.362 -6.692 1.00 0.00 C ATOM 70 O GLY A 5 2.496 -0.425 -7.304 1.00 0.00 O ATOM 0 H GLY A 5 2.377 -3.294 -4.436 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.752 -2.327 -5.984 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.944 -3.177 -7.287 1.00 0.00 H new ATOM 74 N GLN A 6 0.724 -1.340 -6.297 1.00 0.00 N ATOM 75 CA GLN A 6 -0.130 -0.199 -6.539 1.00 0.00 C ATOM 76 C GLN A 6 -0.063 0.740 -5.351 1.00 0.00 C ATOM 77 O GLN A 6 0.308 0.327 -4.248 1.00 0.00 O ATOM 78 CB GLN A 6 -1.571 -0.639 -6.800 1.00 0.00 C ATOM 79 CG GLN A 6 -1.732 -1.529 -8.024 1.00 0.00 C ATOM 80 CD GLN A 6 -3.182 -1.849 -8.333 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.030 -1.903 -7.444 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.477 -2.073 -9.580 1.00 0.00 N ATOM 0 H GLN A 6 0.270 -2.108 -5.802 1.00 0.00 H new ATOM 0 HA GLN A 6 0.221 0.323 -7.429 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.942 -1.172 -5.924 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.194 0.247 -6.922 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.282 -1.037 -8.886 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.186 -2.459 -7.866 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.750 -2.020 -10.293 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.435 -2.301 -9.844 1.00 0.00 H new ATOM 91 N ARG A 7 -0.436 1.982 -5.579 1.00 0.00 N ATOM 92 CA ARG A 7 -0.335 3.018 -4.579 1.00 0.00 C ATOM 93 C ARG A 7 -1.554 3.020 -3.682 1.00 0.00 C ATOM 94 O ARG A 7 -2.697 3.125 -4.150 1.00 0.00 O ATOM 95 CB ARG A 7 -0.149 4.389 -5.246 1.00 0.00 C ATOM 96 CG ARG A 7 -0.072 5.561 -4.273 1.00 0.00 C ATOM 97 CD ARG A 7 0.152 6.879 -5.000 1.00 0.00 C ATOM 98 NE ARG A 7 1.435 6.903 -5.708 1.00 0.00 N ATOM 99 CZ ARG A 7 1.893 7.912 -6.454 1.00 0.00 C ATOM 100 NH1 ARG A 7 1.157 8.999 -6.639 1.00 0.00 N ATOM 101 NH2 ARG A 7 3.088 7.814 -7.023 1.00 0.00 N ATOM 0 H ARG A 7 -0.820 2.300 -6.469 1.00 0.00 H new ATOM 0 HA ARG A 7 0.539 2.814 -3.960 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.763 4.368 -5.842 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.976 4.559 -5.935 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.994 5.616 -3.695 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.739 5.393 -3.564 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.658 7.043 -5.711 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.118 7.699 -4.283 1.00 0.00 H new ATOM 0 HE ARG A 7 2.029 6.078 -5.624 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.234 9.069 -6.210 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.514 9.765 -7.210 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.649 6.973 -6.889 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.445 8.580 -7.594 1.00 0.00 H new ATOM 115 N CYS A 8 -1.300 2.913 -2.421 1.00 0.00 N ATOM 116 CA CYS A 8 -2.309 2.838 -1.406 1.00 0.00 C ATOM 117 C CYS A 8 -2.101 3.958 -0.385 1.00 0.00 C ATOM 118 O CYS A 8 -1.148 4.745 -0.501 1.00 0.00 O ATOM 119 CB CYS A 8 -2.196 1.476 -0.713 1.00 0.00 C ATOM 120 SG CYS A 8 -0.546 1.152 -0.017 1.00 0.00 S ATOM 0 H CYS A 8 -0.351 2.874 -2.050 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.298 2.951 -1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.936 1.421 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.440 0.691 -1.429 1.00 0.00 H new ATOM 125 N ASP A 9 -3.006 4.055 0.566 1.00 0.00 N ATOM 126 CA ASP A 9 -2.901 4.987 1.685 1.00 0.00 C ATOM 127 C ASP A 9 -3.520 4.297 2.880 1.00 0.00 C ATOM 128 O ASP A 9 -4.656 3.844 2.810 1.00 0.00 O ATOM 129 CB ASP A 9 -3.665 6.291 1.401 1.00 0.00 C ATOM 130 CG ASP A 9 -3.472 7.342 2.482 1.00 0.00 C ATOM 131 OD1 ASP A 9 -4.022 7.190 3.583 1.00 0.00 O ATOM 132 OD2 ASP A 9 -2.788 8.358 2.234 1.00 0.00 O ATOM 0 H ASP A 9 -3.850 3.483 0.590 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.857 5.250 1.857 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.336 6.697 0.445 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.728 6.069 1.304 1.00 0.00 H new ATOM 137 N ASN A 10 -2.780 4.205 3.962 1.00 0.00 N ATOM 138 CA ASN A 10 -3.238 3.474 5.155 1.00 0.00 C ATOM 139 C ASN A 10 -4.331 4.177 5.898 1.00 0.00 C ATOM 140 O ASN A 10 -5.177 3.533 6.505 1.00 0.00 O ATOM 141 CB ASN A 10 -2.105 3.185 6.145 1.00 0.00 C ATOM 142 CG ASN A 10 -1.188 2.078 5.716 1.00 0.00 C ATOM 143 OD1 ASN A 10 -1.460 0.906 5.971 1.00 0.00 O ATOM 144 ND2 ASN A 10 -0.085 2.413 5.125 1.00 0.00 N ATOM 0 H ASN A 10 -1.854 4.623 4.055 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.624 2.537 4.755 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.520 4.093 6.287 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.538 2.930 7.112 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.588 1.695 4.857 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.110 3.395 4.928 1.00 0.00 H new ATOM 151 N ASP A 11 -4.335 5.471 5.836 1.00 0.00 N ATOM 152 CA ASP A 11 -5.241 6.260 6.638 1.00 0.00 C ATOM 153 C ASP A 11 -6.527 6.552 5.939 1.00 0.00 C ATOM 154 O ASP A 11 -7.604 6.397 6.518 1.00 0.00 O ATOM 155 CB ASP A 11 -4.594 7.562 7.113 1.00 0.00 C ATOM 156 CG ASP A 11 -3.530 7.339 8.155 1.00 0.00 C ATOM 157 OD1 ASP A 11 -3.876 7.269 9.354 1.00 0.00 O ATOM 158 OD2 ASP A 11 -2.334 7.234 7.804 1.00 0.00 O ATOM 0 H ASP A 11 -3.718 6.016 5.234 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.472 5.648 7.510 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.156 8.078 6.258 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.364 8.217 7.521 1.00 0.00 H new ATOM 163 N ARG A 12 -6.437 6.975 4.713 1.00 0.00 N ATOM 164 CA ARG A 12 -7.616 7.367 3.974 1.00 0.00 C ATOM 165 C ARG A 12 -8.009 6.351 2.926 1.00 0.00 C ATOM 166 O ARG A 12 -9.174 6.262 2.536 1.00 0.00 O ATOM 167 CB ARG A 12 -7.415 8.732 3.340 1.00 0.00 C ATOM 168 CG ARG A 12 -7.153 9.837 4.348 1.00 0.00 C ATOM 169 CD ARG A 12 -6.901 11.155 3.657 1.00 0.00 C ATOM 170 NE ARG A 12 -8.066 11.623 2.893 1.00 0.00 N ATOM 171 CZ ARG A 12 -8.037 11.999 1.609 1.00 0.00 C ATOM 172 NH1 ARG A 12 -6.939 11.795 0.878 1.00 0.00 N ATOM 173 NH2 ARG A 12 -9.112 12.550 1.052 1.00 0.00 N ATOM 0 H ARG A 12 -5.561 7.060 4.197 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.437 7.420 4.689 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.578 8.680 2.644 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.300 8.986 2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.007 9.932 5.018 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.292 9.575 4.964 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.633 11.906 4.400 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.048 11.052 2.986 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.963 11.664 3.377 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.122 11.352 1.298 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.917 12.082 -0.101 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.959 12.686 1.604 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.089 12.836 0.073 1.00 0.00 H new ATOM 187 N GLY A 13 -7.076 5.560 2.498 1.00 0.00 N ATOM 188 CA GLY A 13 -7.359 4.627 1.451 1.00 0.00 C ATOM 189 C GLY A 13 -6.882 5.165 0.119 1.00 0.00 C ATOM 190 O GLY A 13 -6.532 6.343 0.031 1.00 0.00 O ATOM 0 H GLY A 13 -6.120 5.540 2.853 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.871 3.676 1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.431 4.433 1.409 1.00 0.00 H new ATOM 194 N PRO A 14 -6.866 4.362 -0.945 1.00 0.00 N ATOM 195 CA PRO A 14 -7.320 2.968 -0.917 1.00 0.00 C ATOM 196 C PRO A 14 -6.347 2.056 -0.173 1.00 0.00 C ATOM 197 O PRO A 14 -5.151 2.330 -0.091 1.00 0.00 O ATOM 198 CB PRO A 14 -7.381 2.588 -2.396 1.00 0.00 C ATOM 199 CG PRO A 14 -6.383 3.472 -3.053 1.00 0.00 C ATOM 200 CD PRO A 14 -6.390 4.757 -2.279 1.00 0.00 C ATOM 0 HA PRO A 14 -8.270 2.858 -0.394 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.137 1.536 -2.545 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.379 2.745 -2.805 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.393 3.017 -3.043 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.643 3.645 -4.097 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.396 5.202 -2.233 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -7.049 5.495 -2.736 1.00 0.00 H new ATOM 208 N ARG A 15 -6.874 1.014 0.372 1.00 0.00 N ATOM 209 CA ARG A 15 -6.122 0.053 1.126 1.00 0.00 C ATOM 210 C ARG A 15 -5.953 -1.211 0.300 1.00 0.00 C ATOM 211 O ARG A 15 -6.668 -1.422 -0.681 1.00 0.00 O ATOM 212 CB ARG A 15 -6.835 -0.222 2.456 1.00 0.00 C ATOM 213 CG ARG A 15 -6.756 0.948 3.434 1.00 0.00 C ATOM 214 CD ARG A 15 -7.581 0.711 4.693 1.00 0.00 C ATOM 215 NE ARG A 15 -7.324 1.753 5.708 1.00 0.00 N ATOM 216 CZ ARG A 15 -8.231 2.328 6.511 1.00 0.00 C ATOM 217 NH1 ARG A 15 -9.532 2.065 6.378 1.00 0.00 N ATOM 218 NH2 ARG A 15 -7.823 3.183 7.439 1.00 0.00 N ATOM 0 H ARG A 15 -7.868 0.795 0.307 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.129 0.439 1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.882 -0.452 2.259 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.396 -1.105 2.920 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.715 1.116 3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.105 1.855 2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.641 0.701 4.439 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.343 -0.269 5.107 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.359 2.067 5.808 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.850 1.418 5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.208 2.511 6.997 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.830 3.396 7.535 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.502 3.628 8.057 1.00 0.00 H new ATOM 232 N CYS A 16 -4.996 -2.007 0.664 1.00 0.00 N ATOM 233 CA CYS A 16 -4.654 -3.234 -0.042 1.00 0.00 C ATOM 234 C CYS A 16 -5.735 -4.280 0.135 1.00 0.00 C ATOM 235 O CYS A 16 -6.347 -4.376 1.198 1.00 0.00 O ATOM 236 CB CYS A 16 -3.356 -3.762 0.533 1.00 0.00 C ATOM 237 SG CYS A 16 -2.049 -2.514 0.555 1.00 0.00 S ATOM 0 H CYS A 16 -4.408 -1.830 1.478 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.555 -3.021 -1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.531 -4.118 1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.025 -4.619 -0.053 1.00 0.00 H new ATOM 242 N CYS A 17 -5.986 -5.054 -0.914 1.00 0.00 N ATOM 243 CA CYS A 17 -6.955 -6.144 -0.856 1.00 0.00 C ATOM 244 C CYS A 17 -6.486 -7.183 0.153 1.00 0.00 C ATOM 245 O CYS A 17 -5.293 -7.249 0.476 1.00 0.00 O ATOM 246 CB CYS A 17 -7.100 -6.775 -2.239 1.00 0.00 C ATOM 247 SG CYS A 17 -7.664 -5.618 -3.533 1.00 0.00 S ATOM 0 H CYS A 17 -5.530 -4.947 -1.820 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.925 -5.758 -0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.139 -7.196 -2.537 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.805 -7.604 -2.176 1.00 0.00 H new ATOM 252 N SER A 18 -7.416 -7.941 0.684 1.00 0.00 N ATOM 253 CA SER A 18 -7.122 -8.958 1.660 1.00 0.00 C ATOM 254 C SER A 18 -6.231 -10.038 1.037 1.00 0.00 C ATOM 255 O SER A 18 -6.685 -10.833 0.200 1.00 0.00 O ATOM 256 CB SER A 18 -8.440 -9.535 2.164 1.00 0.00 C ATOM 257 OG SER A 18 -9.301 -8.479 2.587 1.00 0.00 O ATOM 0 H SER A 18 -8.405 -7.867 0.447 1.00 0.00 H new ATOM 0 HA SER A 18 -6.576 -8.536 2.504 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.920 -10.113 1.374 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.255 -10.219 2.992 1.00 0.00 H new ATOM 0 HG SER A 18 -10.147 -8.855 2.908 1.00 0.00 H new ATOM 263 N GLY A 19 -4.968 -10.028 1.413 1.00 0.00 N ATOM 264 CA GLY A 19 -4.011 -10.945 0.853 1.00 0.00 C ATOM 265 C GLY A 19 -3.160 -10.257 -0.194 1.00 0.00 C ATOM 266 O GLY A 19 -2.726 -10.873 -1.167 1.00 0.00 O ATOM 0 H GLY A 19 -4.584 -9.389 2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.374 -11.341 1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.530 -11.793 0.407 1.00 0.00 H new ATOM 270 N GLN A 20 -2.963 -8.964 -0.020 1.00 0.00 N ATOM 271 CA GLN A 20 -2.147 -8.165 -0.921 1.00 0.00 C ATOM 272 C GLN A 20 -1.090 -7.409 -0.179 1.00 0.00 C ATOM 273 O GLN A 20 -0.748 -6.275 -0.529 1.00 0.00 O ATOM 274 CB GLN A 20 -2.990 -7.220 -1.777 1.00 0.00 C ATOM 275 CG GLN A 20 -3.672 -7.902 -2.940 1.00 0.00 C ATOM 276 CD GLN A 20 -2.667 -8.481 -3.914 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.233 -7.808 -4.840 1.00 0.00 O ATOM 278 NE2 GLN A 20 -2.293 -9.713 -3.726 1.00 0.00 N ATOM 0 H GLN A 20 -3.365 -8.434 0.753 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.653 -8.863 -1.596 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.746 -6.751 -1.148 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.352 -6.422 -2.158 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.319 -8.697 -2.568 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.311 -7.187 -3.458 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.673 -10.248 -2.945 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.620 -10.144 -4.360 1.00 0.00 H new ATOM 287 N GLY A 21 -0.570 -8.033 0.840 1.00 0.00 N ATOM 288 CA GLY A 21 0.468 -7.431 1.600 1.00 0.00 C ATOM 289 C GLY A 21 -0.023 -6.364 2.522 1.00 0.00 C ATOM 290 O GLY A 21 -1.231 -6.269 2.834 1.00 0.00 O ATOM 0 H GLY A 21 -0.854 -8.960 1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.976 -8.200 2.182 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.206 -7.004 0.921 1.00 0.00 H new ATOM 294 N ASN A 22 0.893 -5.589 2.959 1.00 0.00 N ATOM 295 CA ASN A 22 0.638 -4.480 3.803 1.00 0.00 C ATOM 296 C ASN A 22 0.895 -3.237 3.004 1.00 0.00 C ATOM 297 O ASN A 22 1.746 -3.250 2.105 1.00 0.00 O ATOM 298 CB ASN A 22 1.565 -4.538 5.025 1.00 0.00 C ATOM 299 CG ASN A 22 1.387 -3.368 5.973 1.00 0.00 C ATOM 300 OD1 ASN A 22 2.076 -2.364 5.871 1.00 0.00 O ATOM 301 ND2 ASN A 22 0.464 -3.484 6.888 1.00 0.00 N ATOM 0 H ASN A 22 1.880 -5.711 2.732 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.391 -4.489 4.161 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.382 -5.466 5.567 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.600 -4.566 4.685 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.300 -2.722 7.546 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.093 -4.336 6.945 1.00 0.00 H new ATOM 308 N CYS A 23 0.137 -2.212 3.253 1.00 0.00 N ATOM 309 CA CYS A 23 0.347 -0.949 2.596 1.00 0.00 C ATOM 310 C CYS A 23 1.554 -0.280 3.224 1.00 0.00 C ATOM 311 O CYS A 23 1.461 0.329 4.297 1.00 0.00 O ATOM 312 CB CYS A 23 -0.900 -0.069 2.728 1.00 0.00 C ATOM 313 SG CYS A 23 -0.758 1.571 1.947 1.00 0.00 S ATOM 0 H CYS A 23 -0.641 -2.223 3.913 1.00 0.00 H new ATOM 0 HA CYS A 23 0.529 -1.102 1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.747 -0.594 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.123 0.065 3.786 1.00 0.00 H new ATOM 318 N VAL A 24 2.685 -0.415 2.589 1.00 0.00 N ATOM 319 CA VAL A 24 3.897 0.114 3.125 1.00 0.00 C ATOM 320 C VAL A 24 4.190 1.449 2.452 1.00 0.00 C ATOM 321 O VAL A 24 4.179 1.542 1.220 1.00 0.00 O ATOM 322 CB VAL A 24 5.099 -0.844 2.905 1.00 0.00 C ATOM 323 CG1 VAL A 24 6.327 -0.362 3.663 1.00 0.00 C ATOM 324 CG2 VAL A 24 4.757 -2.277 3.288 1.00 0.00 C ATOM 0 H VAL A 24 2.787 -0.892 1.693 1.00 0.00 H new ATOM 0 HA VAL A 24 3.766 0.239 4.200 1.00 0.00 H new ATOM 0 HB VAL A 24 5.328 -0.835 1.839 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.154 -1.051 3.492 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.604 0.632 3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.104 -0.321 4.729 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.624 -2.916 3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.477 -2.315 4.341 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.924 -2.628 2.678 1.00 0.00 H new ATOM 334 N PRO A 25 4.399 2.504 3.230 1.00 0.00 N ATOM 335 CA PRO A 25 4.718 3.816 2.702 1.00 0.00 C ATOM 336 C PRO A 25 6.151 3.891 2.154 1.00 0.00 C ATOM 337 O PRO A 25 7.129 3.533 2.842 1.00 0.00 O ATOM 338 CB PRO A 25 4.564 4.758 3.908 1.00 0.00 C ATOM 339 CG PRO A 25 3.950 3.934 4.986 1.00 0.00 C ATOM 340 CD PRO A 25 4.311 2.516 4.686 1.00 0.00 C ATOM 0 HA PRO A 25 4.070 4.074 1.865 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.530 5.155 4.221 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.933 5.612 3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.325 4.232 5.965 1.00 0.00 H new ATOM 0 HG3 PRO A 25 2.868 4.064 5.006 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.256 2.233 5.150 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.555 1.821 5.051 1.00 0.00 H new ATOM 348 N LEU A 26 6.257 4.322 0.926 1.00 0.00 N ATOM 349 CA LEU A 26 7.521 4.540 0.245 1.00 0.00 C ATOM 350 C LEU A 26 7.549 5.997 -0.173 1.00 0.00 C ATOM 351 O LEU A 26 6.685 6.412 -0.916 1.00 0.00 O ATOM 352 CB LEU A 26 7.675 3.631 -1.005 1.00 0.00 C ATOM 353 CG LEU A 26 8.108 2.156 -0.803 1.00 0.00 C ATOM 354 CD1 LEU A 26 7.120 1.364 0.022 1.00 0.00 C ATOM 355 CD2 LEU A 26 8.339 1.483 -2.146 1.00 0.00 C ATOM 0 H LEU A 26 5.446 4.540 0.347 1.00 0.00 H new ATOM 0 HA LEU A 26 8.345 4.293 0.914 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.720 3.626 -1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.401 4.101 -1.668 1.00 0.00 H new ATOM 0 HG LEU A 26 9.043 2.175 -0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.475 0.339 0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.021 1.820 1.007 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.150 1.361 -0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.642 0.448 -1.987 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.417 1.506 -2.728 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.123 2.012 -2.688 1.00 0.00 H new ATOM 367 N PRO A 27 8.532 6.780 0.307 1.00 0.00 N ATOM 368 CA PRO A 27 8.627 8.248 0.087 1.00 0.00 C ATOM 369 C PRO A 27 8.195 8.773 -1.309 1.00 0.00 C ATOM 370 O PRO A 27 7.381 9.697 -1.396 1.00 0.00 O ATOM 371 CB PRO A 27 10.099 8.524 0.333 1.00 0.00 C ATOM 372 CG PRO A 27 10.469 7.555 1.400 1.00 0.00 C ATOM 373 CD PRO A 27 9.670 6.301 1.129 1.00 0.00 C ATOM 0 HA PRO A 27 7.928 8.768 0.743 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.691 8.371 -0.569 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.265 9.553 0.652 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.539 7.346 1.382 1.00 0.00 H new ATOM 0 HG3 PRO A 27 10.239 7.957 2.387 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.262 5.556 0.598 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.328 5.836 2.054 1.00 0.00 H new ATOM 381 N PHE A 28 8.696 8.180 -2.383 1.00 0.00 N ATOM 382 CA PHE A 28 8.383 8.696 -3.727 1.00 0.00 C ATOM 383 C PHE A 28 7.127 8.061 -4.310 1.00 0.00 C ATOM 384 O PHE A 28 6.425 8.662 -5.129 1.00 0.00 O ATOM 385 CB PHE A 28 9.549 8.472 -4.696 1.00 0.00 C ATOM 386 CG PHE A 28 10.835 9.116 -4.284 1.00 0.00 C ATOM 387 CD1 PHE A 28 11.008 10.484 -4.400 1.00 0.00 C ATOM 388 CD2 PHE A 28 11.876 8.351 -3.796 1.00 0.00 C ATOM 389 CE1 PHE A 28 12.199 11.073 -4.031 1.00 0.00 C ATOM 390 CE2 PHE A 28 13.064 8.933 -3.426 1.00 0.00 C ATOM 391 CZ PHE A 28 13.226 10.293 -3.543 1.00 0.00 C ATOM 0 H PHE A 28 9.306 7.363 -2.364 1.00 0.00 H new ATOM 0 HA PHE A 28 8.209 9.765 -3.607 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.713 7.400 -4.804 1.00 0.00 H new ATOM 0 HB3 PHE A 28 9.266 8.852 -5.678 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.204 11.095 -4.783 1.00 0.00 H new ATOM 0 HD2 PHE A 28 11.755 7.282 -3.704 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.327 12.141 -4.124 1.00 0.00 H new ATOM 0 HE2 PHE A 28 13.869 8.323 -3.044 1.00 0.00 H new ATOM 0 HZ PHE A 28 14.160 10.752 -3.252 1.00 0.00 H new ATOM 401 N LEU A 29 6.828 6.872 -3.874 1.00 0.00 N ATOM 402 CA LEU A 29 5.718 6.111 -4.435 1.00 0.00 C ATOM 403 C LEU A 29 4.460 6.308 -3.612 1.00 0.00 C ATOM 404 O LEU A 29 3.386 5.807 -3.949 1.00 0.00 O ATOM 405 CB LEU A 29 6.061 4.606 -4.519 1.00 0.00 C ATOM 406 CG LEU A 29 7.246 4.179 -5.425 1.00 0.00 C ATOM 407 CD1 LEU A 29 7.103 4.722 -6.836 1.00 0.00 C ATOM 408 CD2 LEU A 29 8.611 4.530 -4.827 1.00 0.00 C ATOM 0 H LEU A 29 7.333 6.394 -3.127 1.00 0.00 H new ATOM 0 HA LEU A 29 5.541 6.483 -5.444 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.269 4.254 -3.509 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.171 4.079 -4.863 1.00 0.00 H new ATOM 0 HG LEU A 29 7.204 3.091 -5.482 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.953 4.400 -7.438 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.181 4.345 -7.279 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.072 5.811 -6.805 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.400 4.207 -5.506 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.678 5.608 -4.680 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.729 4.026 -3.868 1.00 0.00 H new ATOM 420 N GLY A 30 4.611 7.014 -2.530 1.00 0.00 N ATOM 421 CA GLY A 30 3.534 7.263 -1.622 1.00 0.00 C ATOM 422 C GLY A 30 3.415 6.109 -0.674 1.00 0.00 C ATOM 423 O GLY A 30 3.904 6.155 0.459 1.00 0.00 O ATOM 0 H GLY A 30 5.496 7.437 -2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.713 8.186 -1.070 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.602 7.396 -2.171 1.00 0.00 H new ATOM 427 N GLY A 31 2.844 5.069 -1.157 1.00 0.00 N ATOM 428 CA GLY A 31 2.677 3.875 -0.420 1.00 0.00 C ATOM 429 C GLY A 31 2.244 2.826 -1.355 1.00 0.00 C ATOM 430 O GLY A 31 1.453 3.103 -2.239 1.00 0.00 O ATOM 0 H GLY A 31 2.469 5.025 -2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.611 3.592 0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.937 4.013 0.368 1.00 0.00 H new ATOM 434 N VAL A 32 2.776 1.662 -1.217 1.00 0.00 N ATOM 435 CA VAL A 32 2.446 0.572 -2.100 1.00 0.00 C ATOM 436 C VAL A 32 2.205 -0.677 -1.299 1.00 0.00 C ATOM 437 O VAL A 32 2.796 -0.878 -0.226 1.00 0.00 O ATOM 438 CB VAL A 32 3.542 0.289 -3.196 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.731 1.479 -4.131 1.00 0.00 C ATOM 440 CG2 VAL A 32 4.872 -0.123 -2.582 1.00 0.00 C ATOM 0 H VAL A 32 3.454 1.427 -0.492 1.00 0.00 H new ATOM 0 HA VAL A 32 1.543 0.872 -2.632 1.00 0.00 H new ATOM 0 HB VAL A 32 3.174 -0.549 -3.787 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.495 1.242 -4.871 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.791 1.697 -4.637 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.043 2.349 -3.554 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.597 -0.308 -3.375 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.237 0.675 -1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.736 -1.032 -1.996 1.00 0.00 H new ATOM 450 N CYS A 33 1.316 -1.482 -1.784 1.00 0.00 N ATOM 451 CA CYS A 33 1.025 -2.741 -1.166 1.00 0.00 C ATOM 452 C CYS A 33 2.173 -3.696 -1.420 1.00 0.00 C ATOM 453 O CYS A 33 2.580 -3.908 -2.586 1.00 0.00 O ATOM 454 CB CYS A 33 -0.280 -3.286 -1.709 1.00 0.00 C ATOM 455 SG CYS A 33 -1.687 -2.199 -1.399 1.00 0.00 S ATOM 0 H CYS A 33 0.768 -1.287 -2.622 1.00 0.00 H new ATOM 0 HA CYS A 33 0.913 -2.616 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.181 -3.445 -2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.475 -4.260 -1.259 1.00 0.00 H new ATOM 460 N ALA A 34 2.718 -4.235 -0.358 1.00 0.00 N ATOM 461 CA ALA A 34 3.858 -5.086 -0.440 1.00 0.00 C ATOM 462 C ALA A 34 3.721 -6.196 0.561 1.00 0.00 C ATOM 463 O ALA A 34 3.349 -5.950 1.717 1.00 0.00 O ATOM 464 CB ALA A 34 5.125 -4.286 -0.172 1.00 0.00 C ATOM 0 H ALA A 34 2.373 -4.089 0.591 1.00 0.00 H new ATOM 0 HA ALA A 34 3.924 -5.512 -1.441 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.991 -4.944 -0.237 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.217 -3.491 -0.912 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.075 -3.849 0.825 1.00 0.00 H new ATOM 470 N VAL A 35 3.989 -7.399 0.130 1.00 0.00 N ATOM 471 CA VAL A 35 3.900 -8.549 0.989 1.00 0.00 C ATOM 472 C VAL A 35 5.087 -8.602 1.944 1.00 0.00 C ATOM 473 O VAL A 35 6.232 -8.798 1.503 1.00 0.00 O ATOM 474 CB VAL A 35 3.686 -9.901 0.218 1.00 0.00 C ATOM 475 CG1 VAL A 35 2.326 -9.910 -0.461 1.00 0.00 C ATOM 476 CG2 VAL A 35 4.771 -10.147 -0.823 1.00 0.00 C ATOM 477 OXT VAL A 35 4.880 -8.412 3.157 1.00 0.00 O ATOM 0 H VAL A 35 4.275 -7.610 -0.826 1.00 0.00 H new ATOM 0 HA VAL A 35 2.994 -8.426 1.583 1.00 0.00 H new ATOM 0 HB VAL A 35 3.740 -10.701 0.956 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.191 -10.852 -0.992 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.544 -9.801 0.290 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.267 -9.083 -1.169 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.581 -11.093 -1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.766 -9.337 -1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.744 -10.187 -0.332 1.00 0.00 H new TER 487 VAL A 35